ID: ALA2385326

Max Phase: Preclinical

Molecular Formula: C16H24NO2+

Molecular Weight: 262.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21

Standard InChI:  InChI=1S/C16H24NO2/c1-5-6-7-14-13-11-16(19-4)15(18-3)10-12(13)8-9-17(14)2/h10-11H,5-9H2,1-4H3/q+1

Standard InChI Key:  NXYSPBYCWULIDF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 262.37

Molecular Weight (Monoisotopic): 262.1802

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 21.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.44

CX LogD: -0.44

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: 1.07

References

1. Galán A, Moreno L, Párraga J, Serrano Á, Sanz MJ, Cortes D, Cabedo N..  (2013)  Novel isoquinoline derivatives as antimicrobial agents.,  21  (11): [PMID:23601815] [10.1016/j.bmc.2013.03.042]

Source

Source(1):

• Scientific Literature